rdkit/Code/GraphMol/ChemReactions/Enumerate/EvenSamplePairs.h

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#ifndef RGROUP_EVEN_SAMPLE_H
#define RGROUP_EVEN_SAMPLE_H

#include "EnumerationStrategyBase.h"
#ifdef RDK_USE_BOOST_SERIALIZATION  
#include <boost/serialization/set.hpp>
#endif
#include <stdint.h>

namespace RDKit {
//! EvenSamplePairsStrategy
/*!  Randomly sample Pairs evenly from a collection of building blocks
      This is a good strategy for choosing a relatively small selection
      of building blocks from a larger set.  As the amount of work needed
      to retrieve the next evenly sample building block grows with the
      number of samples, this method performs progressively worse as the
      number of samples gets larger.

      See EnumeartionStrategyBase for more details.
*/

class EvenSamplePairsStrategy : public EnumerationStrategyBase {
  boost::uint64_t m_numPermutationsProcessed;

  std::vector<int64_t> used_count;
  std::vector<std::vector<size_t> > var_used;
  std::vector<std::vector<size_t> > pair_used;
  std::vector<std::vector<size_t> > pair_counts;
  std::set<size_t> selected;

  size_t seed;     // last seed for permutation (starts at 0)
  size_t M, a, b;  // random number stuff
  size_t nslack, min_nslack;
  size_t rejected_period, rejected_unique;
  size_t rejected_slack_condition, rejected_bb_sampling_condition;

 public:
  EvenSamplePairsStrategy()
      : EnumerationStrategyBase(),
        m_numPermutationsProcessed(),
        used_count(),
        var_used(),
        pair_used(),
        pair_counts(),
        selected(),
        seed(),
        M(),
        a(),
        b(),
        nslack(),
        min_nslack(),
        rejected_period(),
        rejected_unique(),
        rejected_slack_condition(),
        rejected_bb_sampling_condition() {}

  EvenSamplePairsStrategy(const EvenSamplePairsStrategy &rhs)
      : EnumerationStrategyBase(rhs),
        m_numPermutationsProcessed(rhs.m_numPermutationsProcessed),
        used_count(rhs.used_count),
        var_used(rhs.var_used),
        pair_used(rhs.pair_used),
        pair_counts(rhs.pair_counts),
        selected(rhs.selected),
        seed(rhs.seed),
        M(rhs.M),
        a(rhs.a),
        b(rhs.b),
        nslack(rhs.nslack),
        min_nslack(rhs.min_nslack),
        rejected_period(rhs.rejected_period),
        rejected_unique(rhs.rejected_unique),
        rejected_slack_condition(rhs.rejected_slack_condition),
        rejected_bb_sampling_condition(rhs.rejected_bb_sampling_condition) {}

  virtual const char *type() const { return "EvenSamplePairsStrategy"; }

  //! This is a class for enumerating RGroups using Cartesian Products of
  //! reagents.
  /*!
    basic usage:

    \verbatim
    std::vector<MOL_SPTR_VECT> bbs;
    bbs.push_back( bbs_for_reactants_1 );
    bbs.push_back( bbs_for_reactants_2 );

    EvenSamplePairsStrategy rgroups;
    rgroups.initialize(rxn, bbs);
    for(size_t i=0; i<num_samples && rgroups; ++i) {
      MOL_SPTR_VECT rvect = getReactantsFromRGroups(bbs, rgroups.next());
      std::vector<MOL_SPTR_VECT> lprops = rxn.RunReactants(rvect);
      ...
    }
    \endverbatim
  */
  using EnumerationStrategyBase::initialize;

  virtual void initializeStrategy(const ChemicalReaction &, const EnumerationTypes::BBS &);

  //! The current permutation {r1, r2, ...}
  virtual const EnumerationTypes::RGROUPS &next();

  virtual boost::uint64_t getPermutationIdx() const {
    return m_numPermutationsProcessed; }

  virtual operator bool() const { return true; }

  EnumerationStrategyBase *copy() const {
    return new EvenSamplePairsStrategy(*this);
  }

  std::string stats() const;

 private:
  friend class boost::serialization::access;

  // decode a packed integer into an RGroup selection
  const EnumerationTypes::RGROUPS &decode(size_t seed) {
    for (int64_t j = m_permutationSizes.size() - 1; j >= 0; j--) {
      m_permutation[j] = seed % m_permutationSizes[j];
      seed /= m_permutationSizes[j];
    }
    return m_permutation;
  }

  bool try_add(size_t seed);

 public:
#ifdef RDK_USE_BOOST_SERIALIZATION    
  template <class Archive>
  void serialize(Archive &ar, const unsigned int /*version*/) {
    // invoke serialization of the base class
    ar &boost::serialization::base_object<EnumerationStrategyBase>(*this);
    ar &m_numPermutationsProcessed;
    ar &used_count;
    ar &var_used;
    ar &pair_used;
    ar &pair_counts;
    ar &selected;

    ar &seed;

    ar &M;
    ar &a;
    ar &b;

    ar &nslack;
    ar &min_nslack;
    ar &rejected_period;
    ar &rejected_unique;
    ar &rejected_slack_condition;
    ar &rejected_bb_sampling_condition;
  }
#endif
};
}

BOOST_CLASS_VERSION(RDKit::EvenSamplePairsStrategy, 1)

#endif